update_coordinates Subroutine

public subroutine update_coordinates(sys_obj, new_c)

Uses

  • proc~~update_coordinates~~UsesGraph proc~update_coordinates update_coordinates module~mod_memory mod_memory proc~update_coordinates->module~mod_memory module~mod_link_atom mod_link_atom proc~update_coordinates->module~mod_link_atom module~mod_electrostatics mod_electrostatics proc~update_coordinates->module~mod_electrostatics iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_io mod_io module~mod_memory->module~mod_io module~mod_constants mod_constants module~mod_memory->module~mod_constants module~mod_link_atom->module~mod_memory module~mod_bonded mod_bonded module~mod_link_atom->module~mod_bonded module~mod_link_atom->module~mod_io module~mod_topology mod_topology module~mod_link_atom->module~mod_topology module~mod_link_atom->module~mod_constants module~mod_nonbonded mod_nonbonded module~mod_link_atom->module~mod_nonbonded module~mod_utils mod_utils module~mod_link_atom->module~mod_utils module~mod_electrostatics->module~mod_memory module~mod_electrostatics->module~mod_io module~mod_electrostatics->module~mod_topology module~mod_electrostatics->module~mod_constants module~mod_adjacency_mat mod_adjacency_mat module~mod_electrostatics->module~mod_adjacency_mat module~fmmlib_interface fmmlib_interface module~mod_electrostatics->module~fmmlib_interface module~mod_profiling mod_profiling module~mod_electrostatics->module~mod_profiling module~mod_bonded->module~mod_memory module~mod_bonded->module~mod_io module~mod_bonded->module~mod_topology module~mod_io->module~mod_constants module~mod_topology->module~mod_memory module~mod_topology->module~mod_adjacency_mat module~mod_constants->iso_c_binding module~mod_nonbonded->module~mod_memory module~mod_nonbonded->module~mod_topology module~mod_nonbonded->module~mod_constants module~mod_nonbonded->module~mod_adjacency_mat module~mod_neighbor_list mod_neighbor_list module~mod_nonbonded->module~mod_neighbor_list module~mod_utils->module~mod_memory module~mod_utils->module~mod_constants module~mod_adjacency_mat->module~mod_memory module~fmmlib_interface->module~mod_constants module~mod_ribtree mod_ribtree module~fmmlib_interface->module~mod_ribtree module~mod_harmonics mod_harmonics module~fmmlib_interface->module~mod_harmonics module~mod_fmm mod_fmm module~fmmlib_interface->module~mod_fmm module~mod_tree mod_tree module~fmmlib_interface->module~mod_tree module~mod_fmm_utils mod_fmm_utils module~fmmlib_interface->module~mod_fmm_utils module~mod_octatree mod_octatree module~fmmlib_interface->module~mod_octatree module~mod_profiling->module~mod_memory module~mod_profiling->module~mod_io module~mod_profiling->module~mod_constants module~mod_neighbor_list->module~mod_memory module~mod_neighbor_list->module~mod_io module~mod_neighbor_list->module~mod_adjacency_mat module~mod_ribtree->module~mod_constants module~mod_ribtree->module~mod_profiling module~mod_ribtree->module~mod_tree module~mod_ribtree->module~mod_fmm_utils module~mod_harmonics->module~mod_constants module~mod_harmonics->module~mod_fmm_utils module~mod_fmm->module~mod_constants module~mod_fmm->module~mod_harmonics module~mod_fmm->module~mod_tree module~mod_fmm->module~mod_fmm_utils module~mod_tree->module~mod_constants module~mod_tree->module~mod_adjacency_mat module~mod_tree->module~mod_fmm_utils module~mod_fmm_utils->module~mod_constants module~mod_octatree->module~mod_constants module~mod_octatree->module~mod_profiling module~mod_octatree->module~mod_tree module~mod_octatree->module~mod_fmm_utils

Interface to change the coordinates of the system (eg. during a MD or a geometry optimization). This function clears all the relevant, flags and update the needed quantities. All those operations are needed for a correct functionality of the program therefore coordinates should never be updated without passing from this interface.

Arguments

Type IntentOptional Attributes Name
type(ommp_system), intent(inout), target :: sys_obj

System data structure
real(kind=rp), intent(in), dimension(3,sys_obj%top%mm_atoms) :: new_c

New coordinates to be updated

Calls

proc~~update_coordinates~~CallsGraph proc~update_coordinates update_coordinates interface~mfree mfree proc~update_coordinates->interface~mfree proc~rotate_multipoles rotate_multipoles proc~update_coordinates->proc~rotate_multipoles proc~link_atom_update_merged_topology link_atom_update_merged_topology proc~update_coordinates->proc~link_atom_update_merged_topology proc~fmm_coordinates_update fmm_coordinates_update proc~update_coordinates->proc~fmm_coordinates_update proc~r_free1 r_free1 interface~mfree->proc~r_free1 proc~r_free3 r_free3 interface~mfree->proc~r_free3 proc~r_free2 r_free2 interface~mfree->proc~r_free2 proc~i_free1 i_free1 interface~mfree->proc~i_free1 proc~i_free2 i_free2 interface~mfree->proc~i_free2 proc~i_free3 i_free3 interface~mfree->proc~i_free3 proc~l_free1 l_free1 interface~mfree->proc~l_free1 proc~l_free2 l_free2 interface~mfree->proc~l_free2 proc~rotation_matrix rotation_matrix proc~rotate_multipoles->proc~rotation_matrix proc~free_tree free_tree proc~fmm_coordinates_update->proc~free_tree proc~fmm_init fmm_init proc~fmm_coordinates_update->proc~fmm_init proc~time_pull time_pull proc~fmm_coordinates_update->proc~time_pull proc~free_fmm free_fmm proc~fmm_coordinates_update->proc~free_fmm proc~init_as_octatree init_as_octatree proc~fmm_coordinates_update->proc~init_as_octatree proc~time_push time_push proc~fmm_coordinates_update->proc~time_push proc~ommp_message ommp_message proc~fmm_coordinates_update->proc~ommp_message proc~fmm_make_neigh_list fmm_make_neigh_list proc~fmm_coordinates_update->proc~fmm_make_neigh_list proc~free_yale_sparse free_yale_sparse proc~free_tree->proc~free_yale_sparse proc~ntot_sph_harm ntot_sph_harm proc~fmm_init->proc~ntot_sph_harm proc~prepare_fmmm_constants prepare_fmmm_constants proc~fmm_init->proc~prepare_fmmm_constants proc~time_pull->proc~ommp_message proc~fatal_error fatal_error proc~time_pull->proc~fatal_error proc~mem_stat mem_stat proc~time_pull->proc~mem_stat proc~fmm_error fmm_error proc~init_as_octatree->proc~fmm_error proc~allocate_tree allocate_tree proc~init_as_octatree->proc~allocate_tree proc~populate_level_list populate_level_list proc~init_as_octatree->proc~populate_level_list proc~tree_populate_farnear_lists tree_populate_farnear_lists proc~init_as_octatree->proc~tree_populate_farnear_lists proc~populate_leaf_list populate_leaf_list proc~init_as_octatree->proc~populate_leaf_list proc~time_push->proc~fatal_error proc~time_push->proc~mem_stat proc~chk_free chk_free proc~r_free1->proc~chk_free proc~r_free3->proc~chk_free proc~r_free2->proc~chk_free proc~i_free1->proc~chk_free proc~i_free2->proc~chk_free proc~i_free3->proc~chk_free proc~l_free1->proc~chk_free proc~l_free2->proc~chk_free proc~rotation_matrix->proc~fatal_error proc~fmm_make_neigh_list->interface~mfree interface~mallocate mallocate proc~fmm_make_neigh_list->interface~mallocate proc~compress_list compress_list proc~fmm_make_neigh_list->proc~compress_list proc~chk_free->proc~fatal_error proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 proc~r_alloc2 r_alloc2 interface~mallocate->proc~r_alloc2 proc~i_alloc1 i_alloc1 interface~mallocate->proc~i_alloc1 proc~r_alloc3 r_alloc3 interface~mallocate->proc~r_alloc3 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~i_alloc3 i_alloc3 interface~mallocate->proc~i_alloc3 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~l_alloc2 l_alloc2 interface~mallocate->proc~l_alloc2 proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~memory_init memory_init proc~mem_stat->proc~memory_init proc~make_vscales make_vscales proc~prepare_fmmm_constants->proc~make_vscales proc~make_vcnk make_vcnk proc~prepare_fmmm_constants->proc~make_vcnk proc~make_m2l_ztranslate_coef make_m2l_ztranslate_coef proc~prepare_fmmm_constants->proc~make_m2l_ztranslate_coef proc~allocate_tree->proc~fmm_error proc~allocate_yale_sparse allocate_yale_sparse proc~allocate_tree->proc~allocate_yale_sparse proc~populate_level_list->proc~compress_list proc~tree_populate_farnear_lists->proc~compress_list proc~aggregative_pass aggregative_pass proc~tree_populate_farnear_lists->proc~aggregative_pass proc~compress_list->interface~mfree proc~compress_list->interface~mallocate proc~r_alloc1->proc~memory_init proc~chk_alloc chk_alloc proc~r_alloc1->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~i_alloc1->proc~memory_init proc~i_alloc1->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~i_alloc2->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~l_alloc1->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~close_output->proc~ommp_message proc~make_m2l_ztranslate_coef->proc~make_vcnk proc~chk_alloc->proc~fatal_error

Called by

proc~~update_coordinates~~CalledByGraph proc~update_coordinates update_coordinates proc~c_ommp_update_coordinates C_ommp_update_coordinates proc~c_ommp_update_coordinates->proc~update_coordinates

Contents